Compound Detail
CHEMBL17082
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CCCCCCC[C@H](C[C@H](O)CS)C(=O)N[C@@H](CC(C)C)C(=O)NC(=O)C(CC(C)C)NCC
Basic Information
| ChEMBL ID | CHEMBL17082 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PAGLSWGGXPHWJN-DBSNRUDNSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
501.8
MW (Da)
3.84
ALogP
6
HBA
5
HBD
107.5
PSA (Ų)
0.14
QED
1
Ro5 Violations
19
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Matrix metalloproteinase-9 CHEMBL321 | IC50 | 7.62 | 7.62 | 24.0 | 1 |
| Stromelysin-1 CHEMBL283 | IC50 | 7.41 | 7.41 | 39.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Matrix metalloproteinase-9 | IC50 | = | 24.0 | nM | 7.62 | Inhibition of matrix metalloprotease-9, gelatinase-B | 9871728 |
| Stromelysin-1 | IC50 | = | 39.0 | nM | 7.41 | Inhibition of matrix metalloprotease-3, stromelysin-1 | 9871728 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9871728 | 10.1016/s0960-894x(98)00186-3 | Interstitial collagenase | 1 |
| 9871728 | 10.1016/s0960-894x(98)00186-3 | Stromelysin-1 | 1 |
| 9871728 | 10.1016/s0960-894x(98)00186-3 | Matrix metalloproteinase-9 | 1 |
Data from ChEMBL 36 via Core Engine